[CP2K-user] [CP2K:11784] Re: Compiling CP2K with AMD Libraries

[Alfio Lazzaro]

>
>
> I also appreciate your suggestion for libxsmm and libsmm. Actually we have 
> cp2k as a application task in a cluster competition.
> Do you know any way to boost performance a bit without changing the given 
> input file? 
>
>
Well, libxsmm can still give you good performance on AMD too, so I suggest 
to use it.
Concerning other possible optimizations, it depends on what you are 
running. Could you share your output?

Alfio


 

>
>
> On Thu, 23 May 2019 at 11:08, Alfio Lazzaro <al... at gmail.com 
> <javascript:>> wrote:
>
>> Hello Bich Phuong,
>> larnv is a LAPACK function. However, I don't see any LAPACK library in 
>> your arch file:
>>
>> LIBS        = -lblis -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 
>> -lxc -lderiv -lint -lfftw3 -lstdc++
>>
>>
>> BTW, I see that you are lusing libxsmm and libsmm, there are mutual 
>> exclusive. You can just use libxsmm.
>>
>> Alfio
>>
>>
>> Il giorno mercoledì 22 maggio 2019 20:58:20 UTC+2, Bich Phuong ha scritto:
>>>
>>> Hello,
>>>
>>> I like to compile CP2K with AMD libs to compare the performances with 
>>> the one compiled with OpenBLAS, LAPACK and Scalapack
>>> since I had the system with 2 x EPYC 7601.
>>>
>>> I checked the install_cp2k_toolchain.sh and install_acml.sh but the acml 
>>> doesn't exist anymore (https://developer.amd.com/amd-cpu-libraries/), 
>>> thus can not use this tool.
>>> I modify the local.sopt (tried with sopt firstly) arch file created by 
>>> install_cp2k_toolchain.sh by replacing path of openblas and -lopenblas, 
>>> tried to link either BLIS/BLIS+libflame/LibM but nothing works (the 
>>> available libraries or compiled them by myself follow this documentation 
>>> https://developer.amd.com/wp-content/resources/AMDCPULibrariesUserGuide_1.3.pdf
>>> ).
>>> It complaint about undefined references to some BLAS functions.
>>> -----------------------
>>> /home/phuong/cp2k-6.1/lib/amd/sopt/libdbcsrops.a(dbcsr_operations.o): In 
>>> function `__dbcsr_operations_MOD_dbcsr_init_random':
>>> /home/phuong/cp2k-6.1/src/dbcsr/ops/dbcsr_operations.F:1104: undefined 
>>> reference to `dlarnv_'
>>> /home/phuong/cp2k-6.1/src/dbcsr/ops/dbcsr_operations.F:1104: undefined 
>>> reference to `dlarnv_'
>>> /home/phuong/cp2k-6.1/lib/amd/sopt/libdbcsrops.a(dbcsr_blas_operations.o): 
>>> In function `__dbcsr_blas_operations_MOD_dbcsr_lapack_larnv':
>>> /home/phuong/cp2k-6.1/src/dbcsr/ops/dbcsr_blas_operations.F:84: 
>>> undefined reference to `zlarnv_'
>>> /home/phuong/cp2k-6.1/src/dbcsr/ops/dbcsr_blas_operations.F:82: 
>>> undefined reference to `clarnv_'
>>> /home/phuong/cp2k-6.1/src/dbcsr/ops/dbcsr_blas_operations.F:78: 
>>> undefined reference to `slarnv_'
>>> /home/phuong/cp2k-6.1/src/dbcsr/ops/dbcsr_blas_operations.F:80: 
>>> undefined reference to `dlarnv_'
>>> collect2: error: ld returned 1 exit status
>>> make[3]: *** [/home/phuong/cp2k-6.1/exe/amd/dbcsr_example_3.sopt] Error 1
>>> make[3]: *** Waiting for unfinished jobs....
>>> --------------------------
>>>
>>> Does anyone have experiences with this work?
>>> Which AMD library should I use to alter the ACML one?
>>>
>>> Thank you.
>>>
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