[CP2K-user] [CP2K:11790] Re: Compiling CP2K with AMD Libraries

[Bich Phuong]

Hi,

I'm currently running some benchmarks, tests with different libraries and
compilers on 1 node.
I don't know which input file/calculation they will give us during the
competition.
also think about tunning with RDMA for job across nodes and try with KNEM
to see if the performance changes.

This is output of benchmarks on 1 node (2U).
Thanks for your help.

On Fri, 24 May 2019 at 10:39, Alfio Lazzaro <alfio.... at gmail.com> wrote:

>
>> 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> 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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